PDB Chemical Component MRX

Ideal Model

Chemical Description

Name 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide
Formula C13 H14 Br N3 O3 S
Formal charge 0
Molecular weight 372.238 g/mol
Component type NON-POLYMER

Chemical features

Atom count 35
Chiral atom count 0
Bond count 37
Aromatic bond count 10

Chemical Identifiers

Systematic name (ACDLabs) 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide
Systematic name (OpenEye OEToolkits) 5-bromo-3-pyrrolidin-1-ylsulfonyl-1H-indole-2-carboxamide

Chemical Descriptors

Stereo SMILES (CACTVS) NC(=O)c1[nH]c2ccc(Br)cc2c1[S](=O)(=O)N3CCCC3
SMILES (CACTVS) NC(=O)c1[nH]c2ccc(Br)cc2c1[S](=O)(=O)N3CCCC3
Stereo SMILES (OpenEye) c1cc2c(cc1Br)c(c([nH]2)C(=O)N)S(=O)(=O)N3CCCC3
InChI descriptor InChI=1/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)/f/h15H2
InChIKey descriptor FEPUPYVRZUWCQB-YHSKDTNECE

Status Information

Last modified 2008-10-14
Created 2007-11-08
Release status REL
Model PDB code 2RF2
Processing site RCSB